ID: ALA4217265

Max Phase: Preclinical

Molecular Formula: C29H31F3N2O5

Molecular Weight: 544.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccc2c(c1)[C@H](N(C(=O)CCC(=O)O)C1CC1)[C@@H]1CCC[C@@H]1N2C(=O)c1ccc(OC(F)(F)F)cc1

Standard InChI:  InChI=1S/C29H31F3N2O5/c1-2-17-6-13-24-22(16-17)27(33(19-9-10-19)25(35)14-15-26(36)37)21-4-3-5-23(21)34(24)28(38)18-7-11-20(12-8-18)39-29(30,31)32/h6-8,11-13,16,19,21,23,27H,2-5,9-10,14-15H2,1H3,(H,36,37)/t21-,23+,27-/m1/s1

Standard InChI Key:  ZJTRNXKAZICCLV-MRCUYLHHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 544.57

Molecular Weight (Monoisotopic): 544.2185

AlogP: 5.87

#Rotatable Bonds: 8

Polar Surface Area: 87.15

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.25

CX Basic pKa:

CX LogP: 5.68

CX LogD: 2.68

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.45

Np Likeness Score: -0.66

References

1. Huang X, Brubaker J, Zhou W, Biju PJ, Xiao L, Shao N, Huang Y, Dong L, Liu Z, Bitar R, Buevich A, Jung J, Peterson SL, Butcher JW, Close J, Martinez M, MacCoss RN, Zhang H, Crawford S, McCormick KD, Aslanian R, Nargund R, Correll C, Gervais F, Qiu H, Yang X, Garlisi C, Rindgen D, Maloney KM, Siliphaivanh P, Palani A..  (2018)  Discovery of MK-8318, a Potent and Selective CRTh2 Receptor Antagonist for the Treatment of Asthma.,  9  (7): [PMID:30034600] [10.1021/acsmedchemlett.8b00145]

Source

Source(1):

• Scientific Literature